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InIrBr4

Alexandria ALEX

Alex-ID: agm005449910 · Space group: F-43m (#216)

Basic Information

Formula
InIrBr4
Alex-ID
agm005449910
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
176.30
ų
Cell a
6.2939
Å
Cell b
6.2939
Å
Cell c
6.2939
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InIrBr4
In
1.00 · 16.7%
Ir
1.00 · 16.7%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
1.7487
eV/atom
Formation energy
1.1421
eV/atom
Corrected total energy
-11.4695
eV
Raw total energy
-11.4695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6196
Total magnetisation
2.0962
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

InIrBr6 InBr3 Ir

Computed at

2023-03-22 15:44:36.885905

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005449910).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005449910
data_agm005449910
_cell_length_a     6.29391
_cell_length_b     6.29391
_cell_length_c     6.29391
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       176.29756
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  In1 In 0.75000 0.75000 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.88110 0.37297 0.37297 1.00000
  Br2 Br 0.37297 0.37297 0.88110 1.00000
  Br3 Br 0.37297 0.88110 0.37297 1.00000
  Br4 Br 0.37297 0.37297 0.37297 1.00000
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